5-methyl-6-(4-methylpiperazine-1-carbonyl)-N-[1-(thiophen-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 829282
• 分子式: C19H23N5OS2
• 平均质量: 401.54882
• 单一同位素质量: 401.13440238
• SMILES: c1(c(c2c(s1)ncnc2NC(c1sccc1)C)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)NC(c1cccs1)C
• InChI: InChI=1S/C19H23N5OS2/c1-12-15-17(22-13(2)14-5-4-10-26-14)20-11-21-18(15)27-16(12)19(25)24-8-6-23(3)7-9-24/h4-5,10-11,13H,6-9H2,1-3H3,(H,20,21,22)
• InChIKey: PIDVXRSPYFPJPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-6-(4-methylpiperazine-1-carbonyl)-N-[1-(thiophen-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5-methyl-6-(4-methylpiperazine-1-carbonyl)-N-[1-(thiophen-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 5-methyl-6-[(4-methyl-1-piperazinyl)carbonyl]-N-[1-(2-thienyl)ethyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.38915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3955824
• LogD (pH = 7.4): 3.1765203
• Log P: 3.2053604
• 摩尔折射率: 112.1908 cm^3
• 极化性: 41.757053 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.0
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4